2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid

C16H10O4 — CID 150211011

IUPAC2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid
SMILESC#Cc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H10O4/c1-2-12-13(15(17)18)8-11(9-14(12)16(19)20)10-6-4-3-5-7-10/h1,3-9H,(H,17,18)(H,19,20)
InChIKeyFRMIUYXIWAKZOI-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.73
Rot. Bonds3

About 2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid

2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid (PubChem CID 150211011) has the molecular formula C16H10O4 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid
PubChem CID150211011
Molecular FormulaC16H10O4
Molecular Weight266.25 g/mol
Exact Mass266.06
IUPAC Name2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid
SMILESC#Cc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H10O4/c1-2-12-13(15(17)18)8-11(9-14(12)16(19)20)10-6-4-3-5-7-10/h1,3-9H,(H,17,18)(H,19,20)
InChIKeyFRMIUYXIWAKZOI-UHFFFAOYSA-N
XLogP2.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethynyl-1,3,5-triphenylbenzene
CID 173113507
2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 175572544
2-methoxy-5-phenylbenzene-1,3-dicarboxylic acid
CID 117100492
1-hydroxy-2-oxo-5-phenylpyridine-3-carboxylic acid
CID 11299201
4-(4-phenylphenyl)-7,8-diazabicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid
CID 123149858
3-methyl-6-(4-phenylphenyl)benzimidazole-4-carboxylic acid
CID 157085723
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
CID 150178179
2-methyl-3-methylsulfonyl-5-phenylbenzoic acid
CID 174609936
2-oxo-5-phenyl-1H-pyridine-3-carboxylic acid
CID 10375975
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
3-bromo-2-methoxy-5-phenylbenzoic acid
CID 50882923
4-cyano-5-phenylbenzene-1,3-dicarboxylic acid
CID 175702461

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid (CID 150211011) is 2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid is C#Cc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid?
The InChIKey is FRMIUYXIWAKZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O4/c1-2-12-13(15(17)18)8-11(9-14(12)16(19)20)10-6-4-3-5-7-10/h1,3-9H,(H,17,18)(H,19,20).
What are the key properties of 2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid?
2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150211011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).